Author Topic: readable RIMP2 spin density  (Read 4402 times)

tom77

  • Newbie
  • *
  • Posts: 1
  • Karma: +0/-0
readable RIMP2 spin density
« on: September 26, 2007, 03:55:03 pm »
Hi,

I would like to obtain a ascii file with some representation (cube format for example)  of the spin density for a small water cluster at RIMP2 level.

The best I could do is the following: I performed a rimp2 calculation, and, via the keyword $pointval, obtained the two files
sd.plt and mp2.plt. Although I can visualize the density with standard visualization program, I still could not find a way to convert the .plt file into some readable ascii file.

It would be equivalent to obtain directly from turbomole output the atomic orbitals as ascii files, but alpha and beta files are not modified by the rimp2 program, so I guess they contain only the scf orbitals.And the tm2molden script gives again scf orbitals only.

Thanks,
tom

antti_karttunen

  • Sr. Member
  • ****
  • Posts: 208
  • Karma: +1/-0
Re: readable RIMP2 spin density
« Reply #1 on: September 26, 2007, 04:49:44 pm »
Hello,

You can specify the output format for $pointval with fmt=<format> option. Possible values for <format> are plt, xyz, map and vec (default is plt). Using

$pointval fmt=xyz

or

$pointval fmt=map

should help in your case. More information can be found from the manual under the section "Keywords for wave function analysis and generation of plotting data": http://www.cosmologic.de/data/DOK_HTML/node276.html